Pyriproxyfen_CONF401_water

Title:	Pyriproxyfen_CONF401_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349035
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF401_water
O	1.556157	0.596323	0.400326
O	3.971348	-0.743005	0.956723
O	-3.779460	0.454085	-0.956961
N	4.375761	-2.126028	-0.843858
C	3.909761	0.401774	0.097425
C	2.563199	0.488672	-0.591091
C	4.221066	1.607770	0.961053
C	0.262996	0.586793	0.007342
C	-0.154172	0.587218	-1.318872
C	-0.694129	0.574980	1.023672
C	-2.451588	0.553733	-0.607556
C	4.185564	-1.966314	0.448100
C	-1.511994	0.578773	-1.619749
C	-2.042227	0.552626	0.721537
C	-4.698337	1.298282	-0.393628
C	4.204207	-3.023372	1.365500
C	-4.391531	2.592509	0.009707
C	-5.995365	0.812810	-0.281317
C	4.432621	-4.291908	0.879631
C	4.594492	-3.362923	-1.296688
C	4.633994	-4.477401	-0.487389
C	-5.396794	3.393118	0.536247
C	-6.989768	1.627904	0.238070
C	-6.696096	2.919370	0.655314
H	4.663348	0.321742	-0.689642
H	2.565748	1.366161	-1.248506
H	2.393305	-0.393067	-1.216333
H	4.167644	2.512963	0.355295
H	3.524749	1.716093	1.792950
H	5.230454	1.540678	1.367097
H	0.552881	0.600583	-2.136708
H	-0.375716	0.570790	2.058632
H	-1.828205	0.580140	-2.655013
H	-2.766609	0.526716	1.525975
H	4.045205	-2.844256	2.420190
H	-3.387117	2.984574	-0.084411
H	-6.222620	-0.196044	-0.601653
H	4.454560	-5.134134	1.558756
H	4.744184	-3.457249	-2.365881
H	4.813691	-5.456890	-0.907013
H	-5.156009	4.400300	0.850812
H	-7.997842	1.243807	0.323189
H	-7.472160	3.550423	1.066804

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.417261
O1	C8	1.351589
O2	C5	1.432726
O2	C12	1.342040
O3	C11	1.376684
O3	C15	1.369068
N4	C12	1.315614
N4	C20	1.335218
C5	H25	1.092599
C5	C6	1.514871
C5	C7	1.515649
C6	H26	1.096443
C6	H27	1.094192
C7	H28	1.090491
C7	H30	1.090063
C7	H29	1.090249
C8	C9	1.390278
C8	C10	1.396121
C9	H31	1.081184
C9	C13	1.390784
C10	H32	1.082842
C10	C14	1.381721
C11	C13	1.381303
C11	C14	1.390707
C12	C16	1.399765
C13	H33	1.082480
C14	H34	1.082830
C15	C17	1.389904
C15	C18	1.389453
C16	C19	1.377471
C16	H35	1.081543
C17	H36	1.082322
C17	C22	1.388803
C18	C23	1.386715
C18	H37	1.082611
C19	H38	1.082145
C19	C21	1.394167
C20	C21	1.377892
C20	H39	1.083734
C21	H40	1.080636
C22	H41	1.082287
C22	C24	1.388092
C23	H42	1.082122
C23	C24	1.388604
C24	H43	1.081586

Solvation input


CPCM Dielectric	-0.02827935Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06814500	Eh
Nuclear Repulsion	1842.77431705	Eh
Electronic Energy	-2896.84246204	Eh
One Electron Energy	-5093.00411196	Eh
Two Electron Energy	2196.16164992	Eh
Potential Energy	-2103.52608310	Eh
Kinetic Energy	1049.45793810	Eh
Virial Ratio	2.00439294
Dispersion correction	-0.017413234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68735	-4.94941	0.73794
y	4.31468	-4.41141	-0.09672
z	1.31843	-1.44718	-0.12875
μ [Debye]			1.91984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.068145	Eh
Final Single Point Energy	-1054.08555823
CPCM Dielectric	-0.02827935	Eh
Nuclear Repulsion	1842.77431705	Eh
Dispersion correction	-0.017413234	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License